CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A^'

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-235.457012
Energy at 298.15K	-235.469174
HF Energy	-235.457012
Nuclear repulsion energy	241.597534

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3133	27.07
2	A'	3089	3047	11.66
3	A'	3074	3032	30.96
4	A'	3070	3028	20.72
5	A'	3061	3019	81.47
6	A'	2979	2938	35.44
7	A'	2971	2930	11.52
8	A'	2963	2922	21.18
9	A'	1679	1656	14.72
10	A'	1510	1489	12.72
11	A'	1504	1484	7.01
12	A'	1490	1469	12.98
13	A'	1446	1426	0.27
14	A'	1414	1394	5.78
15	A'	1403	1384	11.89
16	A'	1331	1313	3.71
17	A'	1292	1274	0.62
18	A'	1180	1163	3.13
19	A'	1106	1091	17.49
20	A'	1005	991	2.25
21	A'	955	942	0.84
22	A'	893	881	2.01
23	A'	723	713	1.54
24	A'	520	513	1.83
25	A'	435	429	0.56
26	A'	328	324	0.34
27	A'	275	271	0.45
28	A'	250	246	0.13
29	A"	3068	3026	22.33
30	A"	3056	3014	0.17
31	A"	3033	2991	26.46
32	A"	2975	2934	28.26
33	A"	1496	1475	0.13
34	A"	1489	1469	0.93
35	A"	1474	1454	12.57
36	A"	1391	1372	6.67
37	A"	1325	1306	2.99
38	A"	1113	1097	1.71
39	A"	1062	1048	3.56
40	A"	963	950	0.01
41	A"	929	916	6.60
42	A"	911	899	44.88
43	A"	727	717	0.48
44	A"	547	539	8.32
45	A"	254	250	0.06
46	A"	211	208	0.53
47	A"	154	152	0.25
48	A"	40	39	0.15

Unscaled Zero Point Vibrational Energy (zpe) 35669.2 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 35176.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G

A	B	C
0.14534	0.08182	0.08097

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.961	-1.836	0.000
C2	-0.063	-0.826	0.000
C3	-0.523	0.635	0.000
C4	1.428	-1.097	0.000
C5	-0.063	1.387	1.273
C6	-0.063	1.387	-1.273
H7	-0.649	-2.886	0.000
H8	-2.040	-1.647	0.000
H9	-1.632	0.623	0.000
H10	1.634	-2.180	0.000
H11	1.923	-0.659	-0.887
H12	1.923	-0.659	0.887
H13	-0.482	2.410	1.287
H14	-0.397	0.865	2.186
H15	1.037	1.477	1.310
H16	-0.482	2.410	-1.287
H17	-0.397	0.865	-2.186
H18	1.037	1.477	-1.310

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3514	2.5091	2.5007	3.5800	3.5800	1.0950	1.0951	2.5488	2.6172	3.2383	3.2383	4.4623	3.5201	4.0851	4.4623	3.5201	4.0851
C2	1.3514		1.5310	1.5161	2.5531	2.5531	2.1417	2.1404	2.1350	2.1711	2.1815	2.1815	3.5071	2.7834	2.8692	3.5071	2.7834	2.8692
C3	2.5091	1.5310		2.6090	1.5487	1.5487	3.5227	2.7401	1.1086	3.5459	2.9056	2.9056	2.1931	2.2018	2.2048	2.1931	2.2018	2.2048
C4	2.5007	1.5161	2.6090		3.1652	3.1652	2.7413	3.5113	3.5102	1.1021	1.1060	1.1060	4.1955	3.4579	2.9152	4.1955	3.4579	2.9152
C5	3.5800	2.5531	1.5487	3.1652		2.5460	4.4970	3.8388	2.1597	4.1505	3.5776	2.8779	1.1045	1.1036	1.1049	2.7885	3.5141	2.8093
C6	3.5800	2.5531	1.5487	3.1652	2.5460		4.4970	3.8388	2.1597	4.1505	2.8779	3.5776	2.7885	3.5141	2.8093	1.1045	1.1036	1.1049
H7	1.0950	2.1417	3.5227	2.7413	4.4970	4.4970		1.8619	3.6436	2.3895	3.5155	3.5155	5.4522	4.3484	4.8578	5.4522	4.3484	4.8578
H8	1.0951	2.1404	2.7401	3.5113	3.8388	3.8388	1.8619		2.3068	3.7117	4.1790	4.1790	4.5327	3.7135	4.5770	4.5327	3.7135	4.5770
H9	2.5488	2.1350	1.1086	3.5102	2.1597	2.1597	3.6436	2.3068		4.3033	3.8812	3.8812	2.4844	2.5225	3.0934	2.4844	2.5225	3.0934
H10	2.6172	2.1711	3.5459	1.1021	4.1505	4.1505	2.3895	3.7117	4.3033		1.7842	1.7842	5.2150	4.2627	3.9306	5.2150	4.2627	3.9306
H11	3.2383	2.1815	2.9056	1.1060	3.5776	2.8779	3.5155	4.1790	3.8812	1.7842		1.7743	4.4640	4.1407	3.1903	3.9190	3.0640	2.3513
H12	3.2383	2.1815	2.9056	1.1060	2.8779	3.5776	3.5155	4.1790	3.8812	1.7842	1.7743		3.9190	3.0640	2.3513	4.4640	4.1407	3.1903
H13	4.4623	3.5071	2.1931	4.1955	1.1045	2.7885	5.4522	4.5327	2.4844	5.2150	4.4640	3.9190		1.7893	1.7821	2.5749	3.8025	3.1501
H14	3.5201	2.7834	2.2018	3.4579	1.1036	3.5141	4.3484	3.7135	2.5225	4.2627	4.1407	3.0640	1.7893		1.7883	3.8025	4.3721	3.8281
H15	4.0851	2.8692	2.2048	2.9152	1.1049	2.8093	4.8578	4.5770	3.0934	3.9306	3.1903	2.3513	1.7821	1.7883		3.1501	3.8281	2.6203
H16	4.4623	3.5071	2.1931	4.1955	2.7885	1.1045	5.4522	4.5327	2.4844	5.2150	3.9190	4.4640	2.5749	3.8025	3.1501		1.7893	1.7821
H17	3.5201	2.7834	2.2018	3.4579	3.5141	1.1036	4.3484	3.7135	2.5225	4.2627	3.0640	4.1407	3.8025	4.3721	3.8281	1.7893		1.7883
H18	4.0851	2.8692	2.2048	2.9152	2.8093	1.1049	4.8578	4.5770	3.0934	3.9306	2.3513	3.1903	3.1501	3.8281	2.6203	1.7821	1.7883

picture of 2,3-dimethylbut-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.909	C1	C2	C4	121.304
C2	C1	H7	121.848	C2	C1	H8	121.707
C2	C3	C5	111.994	C2	C3	C6	111.994
C2	C3	H9	106.869	C2	C4	H10	111.058
C2	C4	H11	111.649	C2	C4	H12	111.649
C3	C2	C4	117.787	C3	C5	H13	110.379
C3	C5	H14	111.118	C3	C5	H15	111.280
C3	C6	H16	110.379	C3	C6	H17	111.118
C3	C6	H18	111.280	C5	C3	C6	110.568
C5	C3	H9	107.572	C6	C3	H9	107.572
H7	C1	H8	116.445	H10	C4	H11	107.798
H10	C4	H12	107.798	H11	C4	H12	106.666
H13	C5	H14	108.254	H13	C5	H15	107.531
H14	C5	H15	108.145	H16	C6	H17	108.254
H16	C6	H18	107.531	H17	C6	H18	108.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.370
2	C	0.206
3	C	-0.195
4	C	-0.530
5	C	-0.446
6	C	-0.446
7	H	0.126
8	H	0.128
9	H	0.143
10	H	0.157
11	H	0.163
12	H	0.163
13	H	0.148
14	H	0.155
15	H	0.147
16	H	0.148
17	H	0.155
18	H	0.147

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.342	0.424	0.000	0.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.680	-0.724	0.000
y	-0.724	-39.395	0.000
z	0.000	0.000	-41.127

Traceless
	x	y	z
x	1.582	-0.724	0.000
y	-0.724	0.508	0.000
z	0.000	0.000	-2.090

Polar
3z²-r²	-4.180
x²-y²	0.716
xy	-0.724
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.795	0.794	0.000
y	0.794	11.162	0.000
z	0.000	0.000	7.634

<r²> (average value of r²) Å²

<r²>	193.450
(<r²>)^1/2	13.909

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)

using model chemistry: PBEPBE/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 (2,3-dimethylbut-1-ene)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)